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Basic information
- CAS
80206-91-3- Standard SMILES
Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)O)cc3)nc2n(C)c1=O- InChIKey
LXJSJIXZOAMHTG-UHFFFAOYSA-N- Molecular formula
- C13H12N4O5S
- Average molar mass
- 336.329 g/mol
- Monoisotopic mass
- 336.05284048
Names & identifiers
- Preferred name
- 8-(4-Sulfophenyl)theophylline
- IUPAC
- 4-(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)benzene-1-sulfonic acid
- English name
- 8(p-Sulfophenyl)theophylline
- Molecular formula
- C13H12N4O5S
- Molecular weight
- 336.32
Names & synonyms
8-Spt8-p-ST8-psptEU-0100135Lopac-A-0138-Pspt, 8-SPTNCGC00015000-01NCGC00093625-03Psp-theophyllineadenosineantagonist
Database identifiers
- CAS
80206-91-3- PubChem CID
- 1908
- DTXSID
DTXSID90230152- ChEMBL
CHEMBL8488- Nikkaji
- J265.086J
Properties
Physicochemical properties
- Melting point
- 300 °C · >300 °C
- Density
- 1.594 · 1.594±0.06 g/cm3(Predicted)
- solubility
- 2 O: · H2O: 12 mg/mL
- form
- solid
- pka
- -1.59 · -1.59±0.50(Predicted)
- color
- white
- EWG's Food Scores
- 1 · 1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses8(p-Sulfophenyl)theophylline is a polar adenosine receptor antagonist.
Suppliers3 total
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Related reactions
2 records
Compound notes
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